4-hydroxy-3-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 460720
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(c1cc(c(cc1)O)C)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C17H26N2O2/c1-12(2)10-19-7-6-14(11-19)9-18-17(21)15-4-5-16(20)13(3)8-15/h4-5,8,12,14,20H,6-7,9-11H2,1-3H3,(H,18,21)
• InChIKey: GRDJTSLFXSXKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-hydroxy-3-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 4-hydroxy-N-[(1-isobutylpyrrolidin-3-yl)methyl]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.781279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8442363
• LogD (pH = 7.4): 0.2479084
• Log P: 1.3881618
• 摩尔折射率: 86.3687 cm^3
• 极化性: 32.8992 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.13
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5